N-ethyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxyethanamine

C11H21NO — CID 167578881

IUPACN-ethyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxyethanamine
SMILESCCNCCO/C(C)=C/C=C(C)C
InChIInChI=1S/C11H21NO/c1-5-12-8-9-13-11(4)7-6-10(2)3/h6-7,12H,5,8-9H2,1-4H3/b11-7+
InChIKeySTVYQTKPGISISB-YRNVUSSQSA-N
MW183.29 g/mol
LogP2.48
Rot. Bonds6

About N-ethyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxyethanamine

N-ethyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxyethanamine (PubChem CID 167578881) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is N-ethyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxyethanamine.

Molecular Properties

Compound NameN-ethyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxyethanamine
PubChem CID167578881
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC NameN-ethyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxyethanamine
SMILESCCNCCO/C(C)=C/C=C(C)C
InChIInChI=1S/C11H21NO/c1-5-12-8-9-13-11(4)7-6-10(2)3/h6-7,12H,5,8-9H2,1-4H3/b11-7+
InChIKeySTVYQTKPGISISB-YRNVUSSQSA-N
XLogP2.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxyethanamine?
The IUPAC name of N-ethyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxyethanamine (CID 167578881) is N-ethyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxyethanamine.
What is the SMILES notation for N-ethyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxyethanamine?
The canonical SMILES for N-ethyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxyethanamine is CCNCCO/C(C)=C/C=C(C)C.
What is the InChIKey of N-ethyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxyethanamine?
The InChIKey is STVYQTKPGISISB-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H21NO/c1-5-12-8-9-13-11(4)7-6-10(2)3/h6-7,12H,5,8-9H2,1-4H3/b11-7+.
What are the key properties of N-ethyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxyethanamine?
N-ethyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxyethanamine has a molecular weight of 183.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxyethanamine is sourced from PubChem (CID 167578881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).